N-(1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl)-7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)hept-6-ynamide

ID: ALA4869026

PubChem CID: 164621044

Max Phase: Preclinical

Molecular Formula: C36H41F3N4O5

Molecular Weight: 666.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C36H41F3N4O5/c1-21(2)32(34(47)41-36(3,4)5)43(19-22-17-26(37)31(39)27(38)18-22)30(45)14-9-7-6-8-11-23-12-10-13-24-25(23)20-42(35(24)48)28-15-16-29(44)40-33(28)46/h10,12-13,17-18,21,28,32H,6-7,9,14-16,19-20H2,1-5H3,(H,41,47)(H,40,44,46)

Standard InChI Key:  UNJPBMRJJKNSLP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 39 45  1  0
 21 46  1  0
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 46 48  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869026

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 666.74

Molecular Weight (Monoisotopic): 666.3029

AlogP: 4.74

#Rotatable Bonds: 10

Polar Surface Area: 115.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.61

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.61

References

1. Wang B, Liu J, Tandon I, Wu S, Teng P, Liao J, Tang W..  (2021)  Development of MDM2 degraders based on ligands derived from Ugi reactions: Lessons and discoveries.,  219  [PMID:33862513] [10.1016/j.ejmech.2021.113425]

Source

Source(1):

• Scientific Literature